CID 5494175

Nsc668322

Structural Information

Molecular Formula
C19H16N4S
SMILES
C1=CC=C(C=C1)/C(=N/NC(=S)NC2=CC=CC=C2)/C3=CC=CC=N3
InChI
InChI=1S/C19H16N4S/c24-19(21-16-11-5-2-6-12-16)23-22-18(15-9-3-1-4-10-15)17-13-7-8-14-20-17/h1-14H,(H2,21,23,24)/b22-18-
InChIKey
PAGRYEABVYHANL-PYCFMQQDSA-N
Compound name
1-phenyl-3-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

332.10956 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.11684 175.2
[M+Na]+ 355.09878 179.6
[M-H]- 331.10228 184.0
[M+NH4]+ 350.14338 186.8
[M+K]+ 371.07272 173.0
[M+H-H2O]+ 315.10682 164.8
[M+HCOO]- 377.10776 195.7
[M+CH3COO]- 391.12341 184.8
[M+Na-2H]- 353.08423 180.9
[M]+ 332.10901 173.0
[M]- 332.11011 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.